Bob,
I'm seeing a problem in Jmol 12.0.RC5_dev that I did not see lesser
versions:
By way of example with ethane loaded,
select atomIndex = 5;{atomIndex = 5}.element = 'C';select hydrogen and
connected({atomIndex = 5});delete selected;calculate hydrogens {*}
followed by a subsequent atomInfo check:
alert(jmolGetPropertyAsString("moleculeInfo[1]", "all", "01"))
shows correctly adjusted atomInfo.
If, however, the substituted atom is univalent ( e.g. Cl vs C above),
then the atomInfo formula remains unchanged - i.e. the ethane formula in
the above example.
Bug?
Otis
--
Otis Rothenberger
chemagic.com
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